ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate

C11H13ClF2N2O2 — CID 134685817

IUPACethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)cc(N)c1CCl
InChIInChI=1S/C11H13ClF2N2O2/c1-2-18-10(17)4-8-6(5-12)7(15)3-9(16-8)11(13)14/h3,11H,2,4-5H2,1H3,(H2,15,16)
InChIKeyBHNIPCXWUVHURE-UHFFFAOYSA-N
MW278.69 g/mol
LogP2.45
Rot. Bonds5

About ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate

ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate (PubChem CID 134685817) has the molecular formula C11H13ClF2N2O2 and a molecular weight of 278.69 g/mol. Its IUPAC name is ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
PubChem CID134685817
Molecular FormulaC11H13ClF2N2O2
Molecular Weight278.69 g/mol
Exact Mass278.06
IUPAC Nameethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)cc(N)c1CCl
InChIInChI=1S/C11H13ClF2N2O2/c1-2-18-10(17)4-8-6(5-12)7(15)3-9(16-8)11(13)14/h3,11H,2,4-5H2,1H3,(H2,15,16)
InChIKeyBHNIPCXWUVHURE-UHFFFAOYSA-N
XLogP2.45
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-amino-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134683959
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[2,4-diamino-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134684334
ethyl 2-[4-(chloromethyl)-6-(difluoromethyl)-3-iodo-2-pyridinyl]acetate
CID 133100264
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134673525
ethyl 2-[3-chloro-6-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134674966
[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]methanol
CID 130107519
ethyl 2-[6-bromo-3-(chloromethyl)-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134676329
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
2-[4-amino-2-(chloromethyl)-6-(difluoromethyl)-3-pyridinyl]acetic acid
CID 130107709
ethyl 2-[3-(chloromethyl)-4-(difluoromethyl)-5-hydroxy-2-pyridinyl]acetate
CID 133101946
ethyl 2-[2-(bromomethyl)-3-chloro-6-(difluoromethyl)-4-pyridinyl]acetate
CID 134674555

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate (CID 134685817) is ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(C(F)F)cc(N)c1CCl.
What is the InChIKey of ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate?
The InChIKey is BHNIPCXWUVHURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2N2O2/c1-2-18-10(17)4-8-6(5-12)7(15)3-9(16-8)11(13)14/h3,11H,2,4-5H2,1H3,(H2,15,16).
What are the key properties of ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate has a molecular weight of 278.69 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-3-(chloromethyl)-6-(difluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 134685817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).